Mrv1652309092223452D
25 26 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341428
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CN(OS(O)(=O)=O)C(O)\C=C\C=C\C1=CC=C2OCOC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO7S/c1-12(2)10-17(24-25(19,20)21)16(18)6-4-3-5-13-7-8-14-15(9-13)23-11-22-14/h3-9,12,16,18H,10-11H2,1-2H3,(H,19,20,21)/b5-3+,6-4+
> <INCHI_KEY>
LTRWRTQDPLLHBZ-GGWOSOGESA-N
> <FORMULA>
C16H21NO7S
> <MOLECULAR_WEIGHT>
371.4
> <EXACT_MASS>
371.103873194
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
37.55404249275604
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
({[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-hydroxypenta-2,4-dien-1-yl](2-methylpropyl)amino}oxy)sulfonic acid
> <JCHEM_LOGP>
0.9880703577280443
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.600242882614488
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5467329383675015
> <JCHEM_PKA_STRONGEST_BASIC>
-2.792690849918211
> <JCHEM_POLAR_SURFACE_AREA>
105.53
> <JCHEM_REFRACTIVITY>
92.24059999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-hydroxypenta-2,4-dien-1-yl](2-methylpropyl)amino}oxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$